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Information card for entry 1502645
Preview
| Coordinates | 1502645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H14 N2 O S |
|---|---|
| Calculated formula | C12 H14 N2 O S |
| SMILES | S1CCC2(Nc3c(C(=O)N2)cccc3)CC1 |
| Title of publication | Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids |
| Authors of publication | Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 417 - 421 |
| a | 6.9285 ± 0.0002 Å |
| b | 14.9028 ± 0.0004 Å |
| c | 10.7454 ± 0.0003 Å |
| α | 90° |
| β | 94.45 ± 0.002° |
| γ | 90° |
| Cell volume | 1106.16 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219057 (current) | 2019-10-03 | cif/1/ Updated bibliographic information in entries 1502643-1502645, 1513251, 1516283. |
1502645.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502645.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502645.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502645.cif |
| 35938 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502645 via cif-deposit CGI script. |
1502645.cif |
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Users of the data should acknowledge the original authors of the
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